CID 4117619

Schembl9936025

Structural Information

Molecular Formula

C₁₀H₁₄N₂OS

SMILES

CCCCNC(=O)C1=CC=CNC1=S

InChI

InChI=1S/C10H14N2OS/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)

InChIKey

MJSKXMNEKRNPAO-UHFFFAOYSA-N

Compound name

N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 210.08269 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.08997	145.2
[M+Na]+	233.07191	152.3
[M-H]-	209.07541	146.1
[M+NH4]+	228.11651	162.4
[M+K]+	249.04585	147.6
[M+H-H2O]+	193.07995	138.5
[M+HCOO]-	255.08089	161.8
[M+CH3COO]-	269.09654	184.7
[M+Na-2H]-	231.05736	147.6
[M]+	210.08214	145.1
[M]-	210.08324	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe